Calculate phonon dispersion and return band structure plot
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9mo
Calculate the estimated raw material cost per kg
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8mo
Relax a crystal structure with animation
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8mo
Relax a crystal structure and create a post
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7mo
Get a detailed description of a crystal structure
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7mo
Relax a crystal structure
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9mo
Calculate magnetic anisotropy energy
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3mo
Synthesis report from CIF file
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1mo
Create interstitially doped structure
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8mo
Predict the Curie temperature of a material
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11mo
Calculate magnetic saturation and related properties
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9mo
Calculate energy above hull
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9mo
Create a supercell from a material
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11mo
Estimate ZT and key thermoelectric properties
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3d
Structure relaxation via NequIP-OAM-XL
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3d
Predict Seebeck coefficient and band gap
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3d
Estimate minimum lattice thermal conductivity
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3d
Check phonon stability
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3d
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.cif file
Crystal structure for Fe4Co4N2 | Space group: 6 (resolved from structure) | Generated from scratch using crystal structure prediction | Number of atoms: 10 | Generated: 2025-09-19 12:59:04
describes the latest run using a new first-principles DFT calculator to measure magnetocrystalline anisotropy energy via the total energy difference method. More results will follow.